Electronic components have been downsized to the point where single atoms now have an impact on performance and reliability. There is awareness in the electronics industry that new atomistic simulation tools are needed, since the currently used models fail. Parameterized potential models (PM) can be applied in practice. However, to develop new PMs is a slow and manual process. The main aim of the subproject of Fraunhofer SCAI is to develop and implement a new method for automated generation of reactive PM and its integration in Tremolo-X, the state-of-the-art software of SCAI for molecular dynamics. The new technique will be based on the state-of-the-art numerical methods for high-dimensional approximation and machine learning. Here a further goal is to develop a self-learning version.

This project has been funded by the German Federal Ministry of Education and Research (BMBF), under the Eurostars project E!6935 ATOMMODEL.